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Showing structure for BMDB0000903 (Tetrahydrocortisone)
12444617 -OEChem-09232116143D 58 61 0 1 0 0 0 0 0999 V2000 -3.3611 -0.3076 1.8353 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4350 2.4506 -0.5340 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7673 0.4592 0.2516 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4251 -0.3921 -0.6854 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9049 2.1415 0.2898 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3636 -1.1206 -0.2698 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0719 -1.2280 0.2668 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9728 -0.0456 -0.1686 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0058 0.2009 0.2585 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4980 0.3621 -0.2046 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2690 -0.9172 0.2690 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3224 -0.5196 0.4268 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1983 -2.3453 0.1292 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8944 -2.4594 -0.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3820 1.2372 0.4255 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6611 -2.2109 -0.2829 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0647 1.3923 -0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3567 -2.0345 0.1329 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1692 1.5819 0.4932 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7753 -0.8479 -0.0138 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0809 0.1113 -1.7111 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5834 0.5442 -1.7416 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6797 1.6670 0.2613 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4011 0.3790 0.6443 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5277 0.2043 -0.0921 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5714 1.6972 0.1557 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3243 -1.0996 -1.3639 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9971 -1.2278 1.3666 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0246 0.1415 1.3584 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1679 -0.9719 1.3645 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7852 -3.2505 -0.3308 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1447 -2.4923 1.2157 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6300 -3.3268 0.5078 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7445 -2.7402 -1.1547 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3796 1.2323 1.5209 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9283 2.1261 0.0982 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2144 -3.0760 0.1028 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7495 -2.2503 -1.3744 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9390 -2.2916 -0.7587 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7757 -2.5999 0.9732 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9871 1.5277 1.5747 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7278 2.5241 0.1542 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2733 -1.7465 0.3737 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9784 -0.8549 -1.0915 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4998 -0.7767 -2.1944 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7212 0.9565 -1.9821 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1116 0.3044 -2.1806 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0987 -0.2676 -2.2896 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1097 1.4764 -2.0634 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6161 0.5856 -2.0989 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8912 1.9224 -0.7842 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0943 2.4992 0.8441 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3805 0.2600 1.7337 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1451 -0.7599 2.1908 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1216 2.2201 -0.6904 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0459 1.9680 1.0738 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7969 0.5732 -0.7136 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2700 1.7342 1.0939 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 54 1 0 0 0 0 2 17 2 0 0 0 0 3 24 1 0 0 0 0 3 57 1 0 0 0 0 4 25 2 0 0 0 0 5 26 1 0 0 0 0 5 58 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 13 1 0 0 0 0 6 27 1 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 7 28 1 0 0 0 0 8 12 1 0 0 0 0 8 15 1 0 0 0 0 8 21 1 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 9 29 1 0 0 0 0 10 11 1 0 0 0 0 10 19 1 0 0 0 0 10 22 1 0 0 0 0 11 16 1 0 0 0 0 11 20 1 0 0 0 0 11 30 1 0 0 0 0 12 18 1 0 0 0 0 12 25 1 0 0 0 0 13 16 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 18 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 17 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 23 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 24 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 24 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 24 53 1 0 0 0 0 25 26 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 12444617 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 15 1 -0.68 12 0.34 15 0.06 17 0.45 2 -0.57 24 0.28 25 0.45 26 0.34 3 -0.68 4 -0.57 5 -0.68 54 0.4 57 0.4 58 0.4 9 0.06 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 5 donor 5 7 8 12 14 18 rings 6 10 11 19 20 23 24 rings 6 6 7 8 9 15 17 rings 6 6 9 10 11 13 16 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 26 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 8 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 9 > <PUBCHEM_CONFORMER_ID> 00BDE3C900000001 > <PUBCHEM_MMFF94_ENERGY> 84.0566 > <PUBCHEM_FEATURE_SELFOVERLAP> 60.994 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 16343984702031756626 10411042 1 17691121964979919551 10906281 52 18188226350584991052 11089746 13 17775559845012740864 11132069 177 18335142024335369174 11578080 2 16952235522813806718 12011746 2 18412827997595967428 12236239 1 17775282751018521695 12403814 3 17676201394795453567 12633257 1 16660645188876056922 12788726 201 17346038857416328817 12838862 33 18338215125049117720 13140716 1 18123196954814400321 13224815 77 18413392059503098994 13402501 40 18409727378868530314 13583140 156 17988923431052565291 13675066 3 18186525427081151738 14790565 3 18410296947119135068 15196674 1 18410855486040676250 15238133 3 18187937161356653676 15375358 24 18412546521991717119 15788980 27 18040997383922710464 15840311 113 18125450701098219905 1601671 61 18410573981009718032 16945 1 18337122271005603495 17980427 23 17967816106481752220 1813 80 17095244709386447446 18608769 82 18339363072020227115 19141452 34 18409448111257180927 19784866 170 18408604755699974714 200 152 18131346419114551407 20511986 3 18201142291726879203 20642791 178 18188219817602546284 20715895 44 18264767667036531869 21033648 29 18263062423365395760 21267235 1 18338524130650378602 21279426 13 18268430144120067932 21304253 335 18336834099900676117 21421861 104 17968929774369591858 21452121 103 18412543185160876346 22182313 1 18041836186524374718 23402539 116 18342451586653838326 23559900 14 18342735243442611744 335352 9 18410855430385306902 34797466 226 16343426218849577984 34934 24 18411133615216874779 350125 39 18409448081804657748 3545911 37 18410855473166219878 3633792 109 18199746951995998753 3680242 22 18262514789212221810 4073 2 18186804725121646306 4214541 1 18411418431656808897 474 4 17967537895342802950 5104073 3 18334295357469382211 542803 24 17821449071273833980 59755656 215 18411704253868527526 6328613 192 18261961859808119188 7226269 152 18202847630251975193 7495541 125 13190347880496365628 9709674 26 18342181029057193902 > <PUBCHEM_SHAPE_MULTIPOLES> 505.72 12.09 2.44 1.03 2.6 0.4 0.22 -3.9 -1.48 -0.65 -0.06 -0.24 -0.09 0.06 > <PUBCHEM_SHAPE_SELFOVERLAP> 1081.968 > <PUBCHEM_SHAPE_VOLUME> 277.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0000903 (Tetrahydrocortisone)
